CID 170907407

At42017

Structural Information

Molecular Formula

C₇H₂BrCl₂FO

SMILES

C1=C(C(=C(C(=C1Br)C=O)F)Cl)Cl

InChI

InChI=1S/C7H2BrCl2FO/c8-4-1-5(9)6(10)7(11)3(4)2-12/h1-2H

InChIKey

NBNILOAEUWKXBP-UHFFFAOYSA-N

Compound name

6-bromo-3,4-dichloro-2-fluorobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.86502 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.87230	137.2
[M+Na]+	292.85424	153.9
[M-H]-	268.85774	142.8
[M+NH4]+	287.89884	159.5
[M+K]+	308.82818	139.5
[M+H-H2O]+	252.86228	139.1
[M+HCOO]-	314.86322	150.0
[M+CH3COO]-	328.87887	192.2
[M+Na-2H]-	290.83969	143.4
[M]+	269.86447	158.5
[M]-	269.86557	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.